\begin{abstract}

We present OpenMM-Python-Force,
a plugin designed to extend OpenMM's functionality
by enabling integration of energy and force calculations
from external Python programs via a callback mechanism.
During molecular dynamics simulations,
data exchange can be implemented through \texttt{torch.Tensor}
or \texttt{numpy.ndarray}, depending on the specific use case.
This enhancement significantly expands OpenMM's capabilities,
facilitating seamless integration of accelerated Python modules
within molecular dynamics simulations.
This approach represents a general solution that can be adapted
to other molecular dynamics engines beyond OpenMM.
The source code is openly available at
\href{https://github.com/bytedance/OpenMM-Python-Force}{https://github.com/bytedance/OpenMM-Python-Force}.

\end{abstract}
